4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid

C11H19NO6 — CID 118343562

IUPAC4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid
SMILESCNC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C11H19NO6/c1-12-11(5-2-8(13)14,6-3-9(15)16)7-4-10(17)18/h12H,2-7H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyYGXWQVHQPUVRNZ-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.54
Rot. Bonds10

About 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid

4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid (PubChem CID 118343562) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid.

Molecular Properties

Compound Name4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid
PubChem CID118343562
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid
SMILESCNC(CCC(=O)O)(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C11H19NO6/c1-12-11(5-2-8(13)14,6-3-9(15)16)7-4-10(17)18/h12H,2-7H2,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyYGXWQVHQPUVRNZ-UHFFFAOYSA-N
XLogP0.54
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-carboxyethyl)-4-[[7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-4-(methylamino)-7-oxoheptanoyl]amino]heptanedioic acid
CID 146988313
4-(carboxymethyl)-4-(methylamino)octanedioic acid
CID 155261076
4-[[4-[3-[[1-carboxy-3-(2-carboxyethyl)-6-oxoheptan-3-yl]amino]-3-oxopropyl]-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-(methylamino)-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 163520241
4-(aminomethyl)-4-(methylamino)-5-phenylpentanoic acid
CID 148587171
4-(2-carboxyethyl)-4-(hexanoylamino)heptanedioic acid
CID 102045445
4,4-dihydroxyheptanedioic acid
CID 87892288
4,4,5-trimethylhex-5-enoic acid
CID 86130262
4-amino-4-methylpentanoic acid
CID 158438218
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
4-[[4-amino-7-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-4-[3-[[1,5-dicarboxy-3-(2-carboxyethyl)pentan-3-yl]amino]-3-oxopropyl]-7-oxoheptanoyl]amino]-4-(2-carboxyethyl)heptanedioic acid
CID 90442116
4-ethyl-4-hydroxyhexanoic acid
CID 18462839

Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid?
The IUPAC name of 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid (CID 118343562) is 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid.
What is the SMILES notation for 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid?
The canonical SMILES for 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid is CNC(CCC(=O)O)(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid?
The InChIKey is YGXWQVHQPUVRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-12-11(5-2-8(13)14,6-3-9(15)16)7-4-10(17)18/h12H,2-7H2,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid?
4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid has a molecular weight of 261.27 g/mol, XLogP of 0.54, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)-4-(methylamino)heptanedioic acid is sourced from PubChem (CID 118343562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).